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116026-95-0 molecular structure
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tert-butyl N-(4-formylpyridin-3-yl)carbamate

ChemBase ID: 90794
Molecular Formular: C11H14N2O3
Molecular Mass: 222.24046
Monoisotopic Mass: 222.10044232
SMILES and InChIs

SMILES:
n1cc(c(cc1)C=O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=Cc1ccncc1NC(=O)OC(C)(C)C
InChI:
InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-6-12-5-4-8(9)7-14/h4-7H,1-3H3,(H,13,15)
InChIKey:
YLKONQAWPOHLPX-UHFFFAOYSA-N

Cite this record

CBID:90794 http://www.chembase.cn/molecule-90794.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(4-formylpyridin-3-yl)carbamate
IUPAC Traditional name
tert-butyl N-(4-formylpyridin-3-yl)carbamate
Synonyms
tert-Butyl (4-formylpyridin-3-yl)carbamate
3-Aminopyridine-4-carboxaldehyde, 3-BOC protected 95%
(4-Formyl-pyridin-3-yl)-carbamic acid tert-butyl ester
CAS Number
116026-95-0
MDL Number
MFCD02683209
PubChem SID
162077525
PubChem CID
14177126

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14177126 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.871377  H Acceptors
H Donor LogD (pH = 5.5) 1.3785816 
LogD (pH = 7.4) 1.3790172  Log P 1.3790369 
Molar Refractivity 60.7773 cm3 Polarizability 22.459755 Å3
Polar Surface Area 68.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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